============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 8 1.000 -9.230 -19.117 13.006 -99.200 -91.000 PHE 10 1.000 -6.981 -12.478 12.057 -99.200 -91.000 PHE 35 1.000 -6.268 7.416 5.432 -99.200 -91.000 PHE 53 1.000 -13.237 -6.251 15.215 -99.200 -91.000 TYR 88 0.840 10.662 -10.037 10.308 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o8rA28 VAL 1 HA 0.02 0.09 0.04 -0.75 4.13 3.52 1o8rA28 VAL 1 HB 0.03 0.00 -0.02 -0.04 2.12 2.09 1o8rA28 VAL 1 HG13 0.02 0.00 -0.03 -0.04 0.97 0.92 1o8rA28 VAL 1 HG23 0.02 -0.03 0.07 -0.04 0.95 0.96 1o8rA28 THR 2 H 0.01 0.22 0.07 -0.55 8.28 8.04 1o8rA28 THR 2 HA 0.04 0.05 0.61 -0.75 4.39 4.33 1o8rA28 THR 2 HB 0.01 -0.04 -0.04 -0.04 4.32 4.21 1o8rA28 THR 2 HG23 0.03 -0.04 -0.39 -0.04 1.22 0.78 1o8rA28 VAL 3 H 0.08 0.26 0.18 -0.55 8.24 8.21 1o8rA28 VAL 3 HA 0.08 0.40 0.65 -0.75 4.13 4.51 1o8rA28 VAL 3 HB 0.13 0.09 0.20 -0.04 2.12 2.50 1o8rA28 VAL 3 HG13 0.10 -0.01 -0.08 -0.04 0.97 0.94 1o8rA28 VAL 3 HG23 0.06 -0.02 -0.08 -0.04 0.95 0.87 1o8rA28 GLN 4 H 0.08 0.47 0.35 -0.55 8.47 8.83 1o8rA28 GLN 4 HA 0.11 0.08 1.02 -0.75 4.36 4.82 1o8rA28 GLN 4 HB2 -0.00 -0.06 -0.05 -0.04 2.15 1.99 1o8rA28 GLN 4 HB3 0.03 0.05 0.15 -0.04 2.02 2.20 1o8rA28 GLN 4 HG2 0.02 -0.21 -0.16 -0.04 2.40 2.01 1o8rA28 GLN 4 HG3 -0.09 0.06 -0.61 -0.04 2.39 1.71 1o8rA28 GLN 4 HE21 -0.12 -0.10 -0.42 -0.04 6.97 6.28 1o8rA28 GLN 4 HE22 -0.08 -0.04 -0.11 -0.04 7.69 7.41 1o8rA28 ASP 5 H 0.40 0.23 0.16 -0.55 8.40 8.65 1o8rA28 ASP 5 HA 0.13 0.20 0.71 -0.75 4.63 4.92 1o8rA28 ASP 5 HB2 0.35 -0.01 0.05 -0.04 2.71 3.06 1o8rA28 ASP 5 HB3 0.14 -0.03 0.12 -0.04 2.70 2.88 1o8rA28 GLY 6 H 0.13 0.17 -0.20 -0.55 8.43 7.99 1o8rA28 GLY 6 HA2 0.17 -0.02 0.40 -0.51 4.01 4.05 1o8rA28 GLY 6 HA3 0.08 0.13 0.32 -0.51 4.01 4.03 1o8rA28 ASN 7 H 0.09 0.17 0.10 -0.55 8.53 8.35 1o8rA28 ASN 7 HA -0.19 0.14 0.48 -0.75 4.76 4.43 1o8rA28 ASN 7 HB2 -0.51 -0.00 0.07 -0.04 2.88 2.40 1o8rA28 ASN 7 HB3 -0.47 0.03 0.13 -0.04 2.79 2.43 1o8rA28 ASN 7 HD21 -0.04 0.01 0.02 -0.04 7.03 6.98 1o8rA28 ASN 7 HD22 -0.02 0.02 0.01 -0.04 7.74 7.71 1o8rA28 PHE 8 H 0.09 -0.03 -0.53 -0.55 8.34 7.32 1o8rA28 PHE 8 HA -0.21 0.18 0.88 -0.75 4.62 4.72 1o8rA28 PHE 8 HB2 -0.31 -0.06 0.02 -0.04 3.15 2.75 1o8rA28 PHE 8 HB3 -0.43 0.09 -0.03 -0.04 3.06 2.65 1o8rA28 PHE 8 HD2 -0.04 -0.04 -0.03 -0.04 7.28 7.13 1o8rA28 PHE 8 HE2 0.00 0.00 -0.03 -0.04 7.38 7.31 1o8rA28 PHE 8 HZ 0.00 0.01 -0.04 -0.04 7.32 7.26 1o8rA28 SER 9 H -0.20 0.15 0.08 -0.55 8.46 7.95 1o8rA28 SER 9 HA -0.18 0.07 0.50 -0.75 4.49 4.13 1o8rA28 SER 9 HB2 -0.11 -0.02 0.07 -0.04 3.95 3.84 1o8rA28 SER 9 HB3 -0.07 0.03 -0.12 -0.04 3.93 3.73 1o8rA28 PHE 10 H 0.03 0.48 0.01 -0.55 8.34 8.30 1o8rA28 PHE 10 HA 0.01 0.05 0.89 -0.75 4.62 4.83 1o8rA28 PHE 10 HB2 0.03 0.42 0.31 -0.04 3.15 3.86 1o8rA28 PHE 10 HB3 0.01 -0.02 0.05 -0.04 3.06 3.06 1o8rA28 PHE 10 HD2 0.02 -0.05 -0.00 -0.04 7.28 7.21 1o8rA28 PHE 10 HE2 0.03 0.05 -0.33 -0.04 7.38 7.09 1o8rA28 PHE 10 HZ -0.01 -0.01 -0.07 -0.04 7.32 7.19 1o8rA28 SER 11 H 0.12 0.09 0.12 -0.55 8.46 8.25 1o8rA28 SER 11 HA 0.06 0.12 0.47 -0.75 4.49 4.39 1o8rA28 SER 11 HB2 0.03 0.11 0.11 -0.04 3.95 4.17 1o8rA28 SER 11 HB3 0.04 -0.07 0.10 -0.04 3.93 3.96 1o8rA28 LEU 12 H 0.04 0.18 0.17 -0.55 8.37 8.22 1o8rA28 LEU 12 HA 0.05 0.20 0.70 -0.75 4.35 4.55 1o8rA28 LEU 12 HB2 0.04 -0.01 0.09 -0.04 1.64 1.71 1o8rA28 LEU 12 HB3 0.04 0.14 0.12 -0.04 1.64 1.89 1o8rA28 LEU 12 HG 0.04 0.11 -0.06 -0.04 1.64 1.68 1o8rA28 LEU 12 HD13 0.05 0.01 -0.12 -0.04 0.93 0.83 1o8rA28 LEU 12 HD23 0.05 0.04 -0.01 -0.04 0.89 0.94 1o8rA28 GLU 13 H 0.03 -0.01 -0.11 -0.55 8.60 7.97 1o8rA28 GLU 13 HA 0.03 0.16 0.42 -0.75 4.29 4.15 1o8rA28 GLU 13 HB2 0.02 -0.15 0.14 -0.04 2.09 2.06 1o8rA28 GLU 13 HB3 0.02 0.14 -0.01 -0.04 1.99 2.10 1o8rA28 GLU 13 HG2 0.02 0.08 -0.05 -0.04 2.34 2.35 1o8rA28 GLU 13 HG3 0.02 -0.14 0.05 -0.04 2.34 2.23 1o8rA28 SER 14 H 0.01 0.07 -0.06 -0.55 8.46 7.94 1o8rA28 SER 14 HA 0.01 0.17 0.19 -0.75 4.49 4.11 1o8rA28 SER 14 HB2 -0.02 -0.05 0.02 -0.04 3.95 3.85 1o8rA28 SER 14 HB3 -0.05 0.07 -0.03 -0.04 3.93 3.88 1o8rA28 VAL 15 H 0.03 0.02 -0.53 -0.55 8.24 7.21 1o8rA28 VAL 15 HA 0.05 0.03 0.31 -0.75 4.13 3.77 1o8rA28 VAL 15 HB 0.02 0.04 -0.14 -0.04 2.12 2.00 1o8rA28 VAL 15 HG13 0.01 0.01 -0.04 -0.04 0.97 0.91 1o8rA28 VAL 15 HG23 0.04 0.00 -0.10 -0.04 0.95 0.85 1o8rA28 LYS 16 H 0.04 0.34 -0.25 -0.55 8.42 8.00 1o8rA28 LYS 16 HA 0.06 0.00 0.34 -0.75 4.32 3.97 1o8rA28 LYS 16 HB2 0.05 0.17 0.25 -0.04 1.87 2.30 1o8rA28 LYS 16 HB3 0.06 -0.05 0.32 -0.04 1.79 2.08 1o8rA28 LYS 16 HG2 0.16 0.01 -0.34 -0.04 1.46 1.25 1o8rA28 LYS 16 HG3 0.10 0.00 -0.10 -0.04 1.46 1.42 1o8rA28 LYS 16 HD2 0.12 -0.44 -0.02 -0.04 1.69 1.31 1o8rA28 LYS 16 HD3 0.07 0.15 -0.03 -0.04 1.68 1.82 1o8rA28 LYS 16 HE2 0.04 -0.07 0.02 -0.04 2.99 2.94 1o8rA28 LYS 16 HE3 0.06 0.06 0.01 -0.04 2.99 3.09 1o8rA28 LYS 17 H 0.06 0.72 -0.09 -0.55 8.42 8.56 1o8rA28 LYS 17 HA 0.12 0.02 0.44 -0.75 4.32 4.14 1o8rA28 LYS 17 HB2 0.04 0.01 -0.12 -0.04 1.87 1.75 1o8rA28 LYS 17 HB3 0.03 0.10 0.07 -0.04 1.79 1.94 1o8rA28 LYS 17 HG2 0.02 -0.01 -0.03 -0.04 1.46 1.40 1o8rA28 LYS 17 HG3 0.05 -0.04 -0.02 -0.04 1.46 1.40 1o8rA28 LYS 17 HD2 0.01 -0.04 -0.09 -0.04 1.69 1.53 1o8rA28 LYS 17 HD3 -0.01 0.05 0.03 -0.04 1.68 1.70 1o8rA28 LYS 17 HE2 -0.04 -0.01 0.01 -0.04 2.99 2.91 1o8rA28 LYS 17 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 1o8rA28 LEU 18 H 0.07 0.23 -1.22 -0.55 8.37 6.90 1o8rA28 LEU 18 HA 0.08 -0.05 0.23 -0.75 4.35 3.85 1o8rA28 LEU 18 HB2 0.07 -0.10 0.32 -0.04 1.64 1.88 1o8rA28 LEU 18 HB3 0.05 0.09 0.11 -0.04 1.64 1.85 1o8rA28 LEU 18 HG 0.06 -0.02 -0.16 -0.04 1.64 1.48 1o8rA28 LEU 18 HD13 0.16 -0.04 0.00 -0.04 0.93 1.01 1o8rA28 LEU 18 HD23 0.09 -0.04 -0.03 -0.04 0.89 0.86 1o8rA28 LYS 19 H 0.07 0.29 -0.37 -0.55 8.42 7.86 1o8rA28 LYS 19 HA 0.04 -0.03 0.32 -0.75 4.32 3.90 1o8rA28 LYS 19 HB2 0.05 0.04 0.13 -0.04 1.87 2.05 1o8rA28 LYS 19 HB3 0.12 0.02 0.05 -0.04 1.79 1.94 1o8rA28 LYS 19 HG2 0.06 -0.04 -0.14 -0.04 1.46 1.30 1o8rA28 LYS 19 HG3 0.03 -0.04 0.05 -0.04 1.46 1.46 1o8rA28 LYS 19 HD2 -0.01 0.03 0.05 -0.04 1.69 1.73 1o8rA28 LYS 19 HD3 0.11 0.02 -0.01 -0.04 1.68 1.76 1o8rA28 LYS 19 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.93 1o8rA28 LYS 19 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 1o8rA28 ASP 20 H 0.08 0.27 -0.40 -0.55 8.40 7.81 1o8rA28 ASP 20 HA 0.04 0.01 0.79 -0.75 4.63 4.72 1o8rA28 ASP 20 HB2 0.07 -0.06 0.01 -0.04 2.71 2.68 1o8rA28 ASP 20 HB3 0.04 0.11 0.16 -0.04 2.70 2.98 1o8rA28 LEU 21 H 0.03 0.14 0.06 -0.55 8.37 8.06 1o8rA28 LEU 21 HA 0.05 0.06 0.21 -0.75 4.35 3.92 1o8rA28 LEU 21 HB2 0.03 0.04 0.13 -0.04 1.64 1.80 1o8rA28 LEU 21 HB3 0.02 -0.06 0.03 -0.04 1.64 1.60 1o8rA28 LEU 21 HG 0.04 0.02 -0.10 -0.04 1.64 1.56 1o8rA28 LEU 21 HD13 0.07 -0.02 -0.11 -0.04 0.93 0.83 1o8rA28 LEU 21 HD23 0.02 -0.01 0.01 -0.04 0.89 0.88 1o8rA28 GLN 22 H 0.02 -0.04 -0.35 -0.55 8.47 7.55 1o8rA28 GLN 22 HA 0.01 -0.03 0.37 -0.75 4.36 3.96 1o8rA28 GLN 22 HB2 0.01 -0.00 0.08 -0.04 2.15 2.19 1o8rA28 GLN 22 HB3 0.00 -0.01 -0.03 -0.04 2.02 1.94 1o8rA28 GLN 22 HG2 0.01 0.01 -0.02 -0.04 2.40 2.36 1o8rA28 GLN 22 HG3 0.01 -0.07 0.01 -0.04 2.39 2.31 1o8rA28 GLN 22 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.92 1o8rA28 GLN 22 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.64 1o8rA28 GLU 23 H 0.01 0.14 0.23 -0.55 8.60 8.43 1o8rA28 GLU 23 HA -0.00 0.18 0.89 -0.75 4.29 4.60 1o8rA28 GLU 23 HB2 0.01 -0.08 0.09 -0.04 2.09 2.07 1o8rA28 GLU 23 HB3 0.01 -0.08 -0.04 -0.04 1.99 1.84 1o8rA28 GLU 23 HG2 0.03 -0.03 -0.23 -0.04 2.34 2.07 1o8rA28 GLU 23 HG3 0.02 0.06 -0.96 -0.04 2.34 1.42 1o8rA28 PRO 24 HA -0.01 -0.00 0.37 -0.51 4.44 4.29 1o8rA28 PRO 24 HB2 -0.01 0.11 -0.05 -0.04 2.28 2.29 1o8rA28 PRO 24 HB3 -0.02 -0.01 0.10 -0.04 2.02 2.05 1o8rA28 PRO 24 HG2 -0.03 0.01 0.04 -0.04 2.03 2.02 1o8rA28 PRO 24 HG3 -0.03 0.03 0.05 -0.04 2.03 2.04 1o8rA28 PRO 24 HD2 -0.02 0.10 0.18 -0.04 3.68 3.90 1o8rA28 PRO 24 HD3 -0.02 0.25 0.13 -0.04 3.65 3.96 1o8rA28 GLN 25 H -0.01 0.04 0.15 -0.55 8.47 8.11 1o8rA28 GLN 25 HA -0.00 0.04 0.37 -0.75 4.36 4.01 1o8rA28 GLN 25 HB2 -0.00 -0.02 0.13 -0.04 2.15 2.22 1o8rA28 GLN 25 HB3 -0.00 0.00 0.01 -0.04 2.02 1.98 1o8rA28 GLN 25 HG2 -0.00 0.04 0.05 -0.04 2.40 2.45 1o8rA28 GLN 25 HG3 -0.00 -0.03 0.13 -0.04 2.39 2.45 1o8rA28 GLN 25 HE21 -0.00 0.02 0.02 -0.04 6.97 6.97 1o8rA28 GLN 25 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65 1o8rA28 GLU 26 H -0.00 0.11 0.04 -0.55 8.60 8.20 1o8rA28 GLU 26 HA -0.00 0.21 0.78 -0.75 4.29 4.52 1o8rA28 GLU 26 HB2 -0.00 -0.01 0.09 -0.04 2.09 2.13 1o8rA28 GLU 26 HB3 0.00 -0.06 0.05 -0.04 1.99 1.94 1o8rA28 GLU 26 HG2 -0.00 0.22 -0.36 -0.04 2.34 2.16 1o8rA28 GLU 26 HG3 0.00 -0.12 -0.09 -0.04 2.34 2.09 1o8rA28 PRO 27 HA -0.00 0.04 0.36 -0.51 4.44 4.32 1o8rA28 PRO 27 HB2 -0.00 -0.01 0.15 -0.04 2.28 2.38 1o8rA28 PRO 27 HB3 -0.00 0.01 0.07 -0.04 2.02 2.06 1o8rA28 PRO 27 HG2 -0.00 0.09 0.07 -0.04 2.03 2.15 1o8rA28 PRO 27 HG3 -0.00 0.01 0.00 -0.04 2.03 2.00 1o8rA28 PRO 27 HD2 -0.00 0.20 0.05 -0.04 3.68 3.89 1o8rA28 PRO 27 HD3 -0.00 0.08 -0.60 -0.04 3.65 3.08 1o8rA28 ARG 28 H -0.00 0.23 0.06 -0.55 8.46 8.19 1o8rA28 ARG 28 HA -0.00 0.14 0.76 -0.75 4.34 4.49 1o8rA28 ARG 28 HB2 -0.00 -0.01 0.02 -0.04 1.90 1.87 1o8rA28 ARG 28 HB3 -0.00 -0.00 0.01 -0.04 1.80 1.77 1o8rA28 ARG 28 HG2 -0.00 0.10 -0.07 -0.04 1.67 1.66 1o8rA28 ARG 28 HG3 -0.00 -0.13 -0.58 -0.04 1.67 0.91 1o8rA28 ARG 28 HD2 -0.00 -0.02 -0.05 -0.04 3.22 3.11 1o8rA28 ARG 28 HD3 -0.00 0.00 -0.03 -0.04 3.22 3.15 1o8rA28 VAL 29 H 0.00 0.09 0.06 -0.55 8.24 7.85 1o8rA28 VAL 29 HA 0.00 -0.02 0.40 -0.75 4.13 3.75 1o8rA28 VAL 29 HB 0.00 0.13 -0.04 -0.04 2.12 2.17 1o8rA28 VAL 29 HG13 0.00 0.01 -0.00 -0.04 0.97 0.94 1o8rA28 VAL 29 HG23 0.00 -0.03 -0.07 -0.04 0.95 0.81 1o8rA28 GLY 30 H 0.01 0.00 0.01 -0.55 8.43 7.91 1o8rA28 GLY 30 HA2 0.01 -0.05 0.21 -0.51 4.01 3.66 1o8rA28 GLY 30 HA3 0.00 0.17 0.52 -0.51 4.01 4.20 1o8rA28 LYS 31 H 0.00 0.07 0.04 -0.55 8.42 7.98 1o8rA28 LYS 31 HA 0.00 0.15 0.52 -0.75 4.32 4.24 1o8rA28 LYS 31 HB2 -0.00 0.00 0.25 -0.04 1.87 2.07 1o8rA28 LYS 31 HB3 -0.00 0.02 0.17 -0.04 1.79 1.93 1o8rA28 LYS 31 HG2 -0.00 0.05 -0.00 -0.04 1.46 1.47 1o8rA28 LYS 31 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.45 1o8rA28 LYS 31 HD2 -0.02 0.01 0.06 -0.04 1.69 1.70 1o8rA28 LYS 31 HD3 -0.01 -0.01 0.04 -0.04 1.68 1.67 1o8rA28 LYS 31 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.95 1o8rA28 LYS 31 HE3 -0.01 0.03 0.02 -0.04 2.99 2.99 1o8rA28 LEU 32 H 0.01 0.11 0.15 -0.55 8.37 8.09 1o8rA28 LEU 32 HA 0.02 0.22 0.83 -0.75 4.35 4.67 1o8rA28 LEU 32 HB2 0.02 -0.02 0.12 -0.04 1.64 1.72 1o8rA28 LEU 32 HB3 0.03 0.03 0.04 -0.04 1.64 1.70 1o8rA28 LEU 32 HG 0.01 -0.10 -0.10 -0.04 1.64 1.42 1o8rA28 LEU 32 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 1o8rA28 LEU 32 HD23 0.01 0.08 -0.15 -0.04 0.89 0.79 1o8rA28 ARG 33 H 0.03 0.22 0.02 -0.55 8.46 8.18 1o8rA28 ARG 33 HA 0.06 0.14 0.88 -0.75 4.34 4.67 1o8rA28 ARG 33 HB2 0.03 0.03 0.12 -0.04 1.90 2.04 1o8rA28 ARG 33 HB3 0.04 0.08 0.09 -0.04 1.80 1.97 1o8rA28 ARG 33 HG2 0.03 0.05 -0.27 -0.04 1.67 1.44 1o8rA28 ARG 33 HG3 0.02 0.00 -0.51 -0.04 1.67 1.15 1o8rA28 ARG 33 HD2 0.03 -0.12 -0.18 -0.04 3.22 2.91 1o8rA28 ARG 33 HD3 0.02 -0.06 -0.13 -0.04 3.22 3.01 1o8rA28 ASN 34 H 0.09 0.08 -0.12 -0.55 8.53 8.03 1o8rA28 ASN 34 HA 0.04 0.57 0.88 -0.75 4.76 5.49 1o8rA28 ASN 34 HB2 0.03 0.11 0.28 -0.04 2.88 3.26 1o8rA28 ASN 34 HB3 0.04 -0.14 -0.09 -0.04 2.79 2.56 1o8rA28 ASN 34 HD21 0.09 -0.07 -0.13 -0.04 7.03 6.88 1o8rA28 ASN 34 HD22 0.05 0.13 -0.08 -0.04 7.74 7.80 1o8rA28 PHE 35 H 0.19 0.00 0.03 -0.55 8.34 8.01 1o8rA28 PHE 35 HA 0.00 0.15 0.68 -0.75 4.62 4.70 1o8rA28 PHE 35 HB2 0.00 -0.08 0.05 -0.04 3.15 3.08 1o8rA28 PHE 35 HB3 0.01 0.00 0.01 -0.04 3.06 3.04 1o8rA28 PHE 35 HD2 0.00 0.02 -0.04 -0.04 7.28 7.22 1o8rA28 PHE 35 HE2 0.00 -0.03 0.02 -0.04 7.38 7.33 1o8rA28 PHE 35 HZ 0.00 -0.04 0.01 -0.04 7.32 7.26 1o8rA28 ALA 36 H 0.05 0.09 -0.38 -0.55 8.40 7.62 1o8rA28 ALA 36 HA 0.04 0.18 0.48 -0.75 4.34 4.29 1o8rA28 ALA 36 HB3 0.02 0.09 -0.34 -0.04 1.41 1.14 1o8rA28 PRO 37 HA -0.15 0.05 0.33 -0.51 4.44 4.16 1o8rA28 PRO 37 HB2 -0.04 0.02 0.18 -0.04 2.28 2.40 1o8rA28 PRO 37 HB3 -0.07 -0.02 0.17 -0.04 2.02 2.05 1o8rA28 PRO 37 HG2 -0.01 0.01 0.07 -0.04 2.03 2.06 1o8rA28 PRO 37 HG3 -0.01 -0.02 0.13 -0.04 2.03 2.08 1o8rA28 PRO 37 HD2 0.00 0.11 0.21 -0.04 3.68 3.96 1o8rA28 PRO 37 HD3 0.00 0.25 0.34 -0.04 3.65 4.20 1o8rA28 ILE 38 H -0.05 0.08 0.13 -0.55 8.25 7.87 1o8rA28 ILE 38 HA -0.04 0.25 0.81 -0.75 4.18 4.46 1o8rA28 ILE 38 HB -0.03 0.02 0.06 -0.04 1.89 1.90 1o8rA28 ILE 38 HG12 -0.03 0.02 0.01 -0.04 1.49 1.44 1o8rA28 ILE 38 HG13 -0.03 -0.02 -0.02 -0.04 1.21 1.10 1o8rA28 ILE 38 HG23 -0.05 -0.00 -0.18 -0.04 0.93 0.66 1o8rA28 ILE 38 HD13 -0.05 -0.02 0.00 -0.04 0.88 0.76 1o8rA28 PRO 39 HA -0.02 0.04 0.37 -0.51 4.44 4.32 1o8rA28 PRO 39 HB2 -0.02 0.01 -0.04 -0.04 2.28 2.20 1o8rA28 PRO 39 HB3 -0.02 0.06 0.09 -0.04 2.02 2.10 1o8rA28 PRO 39 HG2 -0.02 0.02 0.04 -0.04 2.03 2.02 1o8rA28 PRO 39 HG3 -0.02 0.03 0.06 -0.04 2.03 2.06 1o8rA28 PRO 39 HD2 -0.03 0.10 0.17 -0.04 3.68 3.88 1o8rA28 PRO 39 HD3 -0.03 0.26 0.10 -0.04 3.65 3.94 1o8rA28 GLY 40 H -0.02 0.06 0.15 -0.55 8.43 8.07 1o8rA28 GLY 40 HA2 -0.02 0.22 0.78 -0.51 4.01 4.48 1o8rA28 GLY 40 HA3 -0.02 -0.03 0.32 -0.51 4.01 3.78 1o8rA28 GLU 41 H -0.02 -0.02 -0.12 -0.55 8.60 7.90 1o8rA28 GLU 41 HA -0.02 0.22 0.87 -0.75 4.29 4.61 1o8rA28 GLU 41 HB2 -0.02 0.06 -0.14 -0.04 2.09 1.96 1o8rA28 GLU 41 HB3 -0.01 -0.01 0.09 -0.04 1.99 2.02 1o8rA28 GLU 41 HG2 -0.01 -0.02 -0.02 -0.04 2.34 2.26 1o8rA28 GLU 41 HG3 -0.01 0.06 -0.14 -0.04 2.34 2.21 1o8rA28 PRO 42 HA -0.03 -0.00 0.35 -0.51 4.44 4.25 1o8rA28 PRO 42 HB2 -0.03 -0.00 -0.06 -0.04 2.28 2.14 1o8rA28 PRO 42 HB3 -0.03 0.01 0.08 -0.04 2.02 2.04 1o8rA28 PRO 42 HG2 -0.02 0.05 0.03 -0.04 2.03 2.04 1o8rA28 PRO 42 HG3 -0.02 0.02 0.00 -0.04 2.03 2.00 1o8rA28 PRO 42 HD2 -0.02 0.20 0.10 -0.04 3.68 3.92 1o8rA28 PRO 42 HD3 -0.02 0.01 -0.63 -0.04 3.65 2.97 1o8rA28 VAL 43 H -0.05 0.13 0.04 -0.55 8.24 7.81 1o8rA28 VAL 43 HA -0.06 0.23 0.84 -0.75 4.13 4.39 1o8rA28 VAL 43 HB -0.10 -0.16 0.21 -0.04 2.12 2.03 1o8rA28 VAL 43 HG13 -0.02 0.08 -0.22 -0.04 0.97 0.77 1o8rA28 VAL 43 HG23 -0.09 -0.00 0.07 -0.04 0.95 0.88 1o8rA28 VAL 44 H -0.06 0.18 -0.37 -0.55 8.24 7.44 1o8rA28 VAL 44 HA -0.12 0.19 0.78 -0.75 4.13 4.23 1o8rA28 VAL 44 HB -0.05 -0.06 0.10 -0.04 2.12 2.06 1o8rA28 VAL 44 HG13 -0.06 0.07 0.12 -0.04 0.97 1.05 1o8rA28 VAL 44 HG23 -0.08 0.03 -0.41 -0.04 0.95 0.45 1o8rA28 PRO 45 HA -0.04 0.09 0.23 -0.51 4.44 4.21 1o8rA28 PRO 45 HB2 -0.04 -0.34 0.11 -0.04 2.28 1.96 1o8rA28 PRO 45 HB3 -0.04 0.08 0.04 -0.04 2.02 2.06 1o8rA28 PRO 45 HG2 -0.07 0.18 -0.45 -0.04 2.03 1.66 1o8rA28 PRO 45 HG3 -0.05 0.07 -0.09 -0.04 2.03 1.91 1o8rA28 PRO 45 HD2 -0.11 0.03 -0.59 -0.04 3.68 2.97 1o8rA28 PRO 45 HD3 -0.08 -0.01 -0.42 -0.04 3.65 3.10 1o8rA28 ILE 46 H -0.04 0.09 0.01 -0.55 8.25 7.77 1o8rA28 ILE 46 HA -0.03 0.10 0.40 -0.75 4.18 3.90 1o8rA28 ILE 46 HB -0.03 -0.04 0.05 -0.04 1.89 1.83 1o8rA28 ILE 46 HG12 -0.02 -0.05 0.08 -0.04 1.49 1.45 1o8rA28 ILE 46 HG13 -0.02 0.01 0.03 -0.04 1.21 1.19 1o8rA28 ILE 46 HG23 -0.02 0.01 0.01 -0.04 0.93 0.88 1o8rA28 ILE 46 HD13 -0.02 0.01 -0.06 -0.04 0.88 0.77 1o8rA28 LEU 47 H -0.05 -0.07 -0.45 -0.55 8.37 7.25 1o8rA28 LEU 47 HA -0.05 0.25 0.66 -0.75 4.35 4.45 1o8rA28 LEU 47 HB2 -0.05 -0.12 0.09 -0.04 1.64 1.52 1o8rA28 LEU 47 HB3 -0.05 0.04 0.00 -0.04 1.64 1.59 1o8rA28 LEU 47 HG -0.03 -0.16 -0.54 -0.04 1.64 0.87 1o8rA28 LEU 47 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.80 1o8rA28 LEU 47 HD23 -0.02 0.06 -0.06 -0.04 0.89 0.83 1o8rA28 CYS 48 H -0.09 0.16 0.03 -0.55 8.50 8.05 1o8rA28 CYS 48 HA -0.22 0.29 0.89 -0.75 4.58 4.79 1o8rA28 CYS 48 HB2 -0.20 -0.03 -0.07 -0.04 2.97 2.62 1o8rA28 CYS 48 HB3 -0.59 0.04 -0.11 -0.04 2.97 2.27 1o8rA28 SER 49 H -0.21 0.57 -0.08 -0.55 8.46 8.21 1o8rA28 SER 49 HA -0.08 0.00 0.33 -0.75 4.49 3.99 1o8rA28 SER 49 HB2 -0.09 -0.16 0.00 -0.04 3.95 3.66 1o8rA28 SER 49 HB3 -0.10 -0.11 0.20 -0.04 3.93 3.89 1o8rA28 ASN 50 H -0.13 0.10 0.02 -0.55 8.53 7.97 1o8rA28 ASN 50 HA -0.00 0.15 0.55 -0.75 4.76 4.71 1o8rA28 ASN 50 HB2 0.05 -0.03 0.15 -0.04 2.88 3.01 1o8rA28 ASN 50 HB3 0.12 -0.08 -0.07 -0.04 2.79 2.72 1o8rA28 ASN 50 HD21 0.06 -0.13 -0.00 -0.04 7.03 6.91 1o8rA28 ASN 50 HD22 0.04 0.21 0.01 -0.04 7.74 7.95 1o8rA28 PRO 51 HA 0.02 0.08 0.30 -0.51 4.44 4.33 1o8rA28 PRO 51 HB2 0.03 0.01 -0.00 -0.04 2.28 2.28 1o8rA28 PRO 51 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 1o8rA28 PRO 51 HG2 0.01 -0.00 0.07 -0.04 2.03 2.07 1o8rA28 PRO 51 HG3 -0.00 0.06 0.12 -0.04 2.03 2.16 1o8rA28 PRO 51 HD2 0.02 0.03 0.24 -0.04 3.68 3.92 1o8rA28 PRO 51 HD3 -0.01 0.61 0.47 -0.04 3.65 4.68 1o8rA28 ASN 52 H 0.11 0.01 -0.79 -0.55 8.53 7.31 1o8rA28 ASN 52 HA 0.11 0.17 0.81 -0.75 4.76 5.10 1o8rA28 ASN 52 HB2 0.06 0.00 0.00 -0.04 2.88 2.90 1o8rA28 ASN 52 HB3 0.05 0.03 0.16 -0.04 2.79 2.99 1o8rA28 ASN 52 HD21 0.03 -0.02 -0.10 -0.04 7.03 6.90 1o8rA28 ASN 52 HD22 0.03 0.00 -0.10 -0.04 7.74 7.63 1o8rA28 PHE 53 H 0.52 0.33 -0.24 -0.55 8.34 8.41 1o8rA28 PHE 53 HA 0.01 0.21 0.42 -0.75 4.62 4.50 1o8rA28 PHE 53 HB2 -0.01 0.03 0.05 -0.04 3.15 3.17 1o8rA28 PHE 53 HB3 -0.01 0.05 0.10 -0.04 3.06 3.16 1o8rA28 PHE 53 HD2 -0.02 0.01 -0.15 -0.04 7.28 7.07 1o8rA28 PHE 53 HE2 -0.04 -0.01 -0.23 -0.04 7.38 7.06 1o8rA28 PHE 53 HZ -0.03 -0.02 -0.39 -0.04 7.32 6.84 1o8rA28 PRO 54 HA -0.27 0.10 0.35 -0.51 4.44 4.10 1o8rA28 PRO 54 HB2 -0.26 -0.05 0.17 -0.04 2.28 2.11 1o8rA28 PRO 54 HB3 -0.11 -0.02 0.09 -0.04 2.02 1.94 1o8rA28 PRO 54 HG2 -0.03 0.07 -0.05 -0.04 2.03 1.98 1o8rA28 PRO 54 HG3 -0.03 -0.09 -0.24 -0.04 2.03 1.64 1o8rA28 PRO 54 HD2 0.30 0.13 0.02 -0.04 3.68 4.09 1o8rA28 PRO 54 HD3 0.05 0.30 -0.04 -0.04 3.65 3.92 1o8rA28 GLU 55 H -0.48 0.73 0.42 -0.55 8.60 8.73 1o8rA28 GLU 55 HA -0.44 0.06 0.21 -0.75 4.29 3.36 1o8rA28 GLU 55 HB2 -0.08 0.16 0.12 -0.04 2.09 2.26 1o8rA28 GLU 55 HB3 -0.11 -0.05 0.07 -0.04 1.99 1.85 1o8rA28 GLU 55 HG2 -0.00 -0.05 -0.13 -0.04 2.34 2.13 1o8rA28 GLU 55 HG3 0.09 0.02 0.04 -0.04 2.34 2.45 1o8rA28 GLU 56 H -0.18 0.04 -0.63 -0.55 8.60 7.29 1o8rA28 GLU 56 HA 0.02 0.04 0.33 -0.75 4.29 3.93 1o8rA28 GLU 56 HB2 0.02 -0.02 0.08 -0.04 2.09 2.12 1o8rA28 GLU 56 HB3 0.20 0.00 -0.01 -0.04 1.99 2.14 1o8rA28 GLU 56 HG2 0.19 -0.01 -0.05 -0.04 2.34 2.43 1o8rA28 GLU 56 HG3 0.03 -0.02 0.07 -0.04 2.34 2.38 1o8rA28 LEU 57 H -0.26 1.13 -0.36 -0.55 8.37 8.33 1o8rA28 LEU 57 HA -0.19 0.03 0.49 -0.75 4.35 3.93 1o8rA28 LEU 57 HB2 -0.05 0.16 -0.05 -0.04 1.64 1.66 1o8rA28 LEU 57 HB3 -0.01 -0.09 0.04 -0.04 1.64 1.54 1o8rA28 LEU 57 HG -0.18 -0.07 -0.05 -0.04 1.64 1.30 1o8rA28 LEU 57 HD13 -0.10 -0.02 -0.03 -0.04 0.93 0.75 1o8rA28 LEU 57 HD23 -1.40 0.00 -0.05 -0.04 0.89 -0.60 1o8rA28 LYS 58 H 0.07 0.98 -0.36 -0.55 8.42 8.55 1o8rA28 LYS 58 HA 0.37 -0.03 0.28 -0.75 4.32 4.19 1o8rA28 LYS 58 HB2 0.17 -0.03 0.14 -0.04 1.87 2.11 1o8rA28 LYS 58 HB3 0.06 0.06 0.10 -0.04 1.79 1.96 1o8rA28 LYS 58 HG2 0.06 -0.06 -0.28 -0.04 1.46 1.14 1o8rA28 LYS 58 HG3 0.07 -0.03 -0.05 -0.04 1.46 1.42 1o8rA28 LYS 58 HD2 -0.01 0.03 -0.14 -0.04 1.69 1.54 1o8rA28 LYS 58 HD3 0.01 -0.03 -0.13 -0.04 1.68 1.48 1o8rA28 LYS 58 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 1o8rA28 LYS 58 HE3 0.00 0.05 -0.03 -0.04 2.99 2.97 1o8rA28 PRO 59 HA -0.01 0.06 0.30 -0.51 4.44 4.28 1o8rA28 PRO 59 HB2 -0.02 0.01 -0.09 -0.04 2.28 2.14 1o8rA28 PRO 59 HB3 -0.08 0.01 0.04 -0.04 2.02 1.95 1o8rA28 PRO 59 HG2 -0.01 0.08 0.03 -0.04 2.03 2.10 1o8rA28 PRO 59 HG3 -0.21 0.01 0.03 -0.04 2.03 1.81 1o8rA28 PRO 59 HD2 0.05 0.10 -0.56 -0.04 3.68 3.23 1o8rA28 PRO 59 HD3 -0.01 0.09 0.01 -0.04 3.65 3.69 1o8rA28 LEU 60 H -0.00 0.34 -0.29 -0.55 8.37 7.88 1o8rA28 LEU 60 HA -0.02 -0.03 0.39 -0.75 4.35 3.93 1o8rA28 LEU 60 HB2 -0.06 0.21 0.12 -0.04 1.64 1.87 1o8rA28 LEU 60 HB3 -0.07 -0.10 0.03 -0.04 1.64 1.45 1o8rA28 LEU 60 HG -0.17 0.03 0.05 -0.04 1.64 1.50 1o8rA28 LEU 60 HD13 -0.38 -0.01 -0.04 -0.04 0.93 0.46 1o8rA28 LEU 60 HD23 0.01 -0.03 -0.11 -0.04 0.89 0.73 1o8rA28 CYS 61 H 0.03 0.47 -0.27 -0.55 8.50 8.18 1o8rA28 CYS 61 HA -0.07 -0.01 0.43 -0.75 4.58 4.18 1o8rA28 CYS 61 HB2 -0.13 -0.09 0.02 -0.04 2.97 2.73 1o8rA28 CYS 61 HB3 -0.03 0.19 0.09 -0.04 2.97 3.18 1o8rA28 LYS 62 H -0.01 0.33 -0.39 -0.55 8.42 7.80 1o8rA28 LYS 62 HA -0.02 0.14 0.63 -0.75 4.32 4.32 1o8rA28 LYS 62 HB2 -0.00 0.06 0.08 -0.04 1.87 1.97 1o8rA28 LYS 62 HB3 -0.01 -0.07 0.16 -0.04 1.79 1.83 1o8rA28 LYS 62 HG2 -0.01 0.02 -0.10 -0.04 1.46 1.33 1o8rA28 LYS 62 HG3 -0.00 0.12 -0.10 -0.04 1.46 1.44 1o8rA28 LYS 62 HD2 0.00 -0.03 -0.08 -0.04 1.69 1.54 1o8rA28 LYS 62 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 1o8rA28 LYS 62 HE2 0.01 0.02 -0.10 -0.04 2.99 2.88 1o8rA28 LYS 62 HE3 0.01 -0.05 -0.09 -0.04 2.99 2.83 1o8rA28 GLU 63 H -0.02 0.34 -0.71 -0.55 8.60 7.66 1o8rA28 GLU 63 HA -0.00 0.20 0.92 -0.75 4.29 4.64 1o8rA28 GLU 63 HB2 -0.01 0.20 0.19 -0.04 2.09 2.43 1o8rA28 GLU 63 HB3 -0.00 -0.32 0.02 -0.04 1.99 1.64 1o8rA28 GLU 63 HG2 0.01 -0.02 -0.07 -0.04 2.34 2.22 1o8rA28 GLU 63 HG3 0.01 -0.10 0.04 -0.04 2.34 2.25 1o8rA28 PRO 64 HA -0.01 0.17 0.42 -0.51 4.44 4.50 1o8rA28 PRO 64 HB2 -0.00 0.01 0.00 -0.04 2.28 2.24 1o8rA28 PRO 64 HB3 -0.00 0.07 0.13 -0.04 2.02 2.17 1o8rA28 PRO 64 HG2 0.00 0.01 0.11 -0.04 2.03 2.11 1o8rA28 PRO 64 HG3 -0.00 0.09 0.11 -0.04 2.03 2.18 1o8rA28 PRO 64 HD2 0.00 0.06 0.26 -0.04 3.68 3.96 1o8rA28 PRO 64 HD3 -0.00 0.32 0.26 -0.04 3.65 4.19 1o8rA28 ASN 65 H -0.00 0.15 -0.26 -0.55 8.53 7.88 1o8rA28 ASN 65 HA -0.00 0.12 0.58 -0.75 4.76 4.71 1o8rA28 ASN 65 HB2 0.00 0.06 0.01 -0.04 2.88 2.91 1o8rA28 ASN 65 HB3 0.00 -0.03 0.10 -0.04 2.79 2.82 1o8rA28 ASN 65 HD21 0.02 0.03 0.01 -0.04 7.03 7.04 1o8rA28 ASN 65 HD22 0.01 0.03 0.00 -0.04 7.74 7.75 1o8rA28 ALA 66 H -0.01 0.47 -0.49 -0.55 8.40 7.82 1o8rA28 ALA 66 HA -0.03 -0.06 0.34 -0.75 4.34 3.83 1o8rA28 ALA 66 HB3 -0.03 0.07 0.13 -0.04 1.41 1.54 1o8rA28 GLN 67 H -0.02 0.27 -0.48 -0.55 8.47 7.69 1o8rA28 GLN 67 HA -0.03 -0.02 0.36 -0.75 4.36 3.93 1o8rA28 GLN 67 HB2 -0.01 0.02 0.08 -0.04 2.15 2.20 1o8rA28 GLN 67 HB3 -0.02 -0.01 0.02 -0.04 2.02 1.97 1o8rA28 GLN 67 HG2 -0.02 -0.03 0.02 -0.04 2.40 2.32 1o8rA28 GLN 67 HG3 -0.02 0.05 0.04 -0.04 2.39 2.42 1o8rA28 GLN 67 HE21 -0.02 0.06 0.02 -0.04 6.97 6.99 1o8rA28 GLN 67 HE22 -0.02 -0.02 0.02 -0.04 7.69 7.63 1o8rA28 GLU 68 H -0.01 0.30 -0.15 -0.55 8.60 8.19 1o8rA28 GLU 68 HA -0.01 0.05 0.54 -0.75 4.29 4.12 1o8rA28 GLU 68 HB2 -0.00 0.07 0.18 -0.04 2.09 2.29 1o8rA28 GLU 68 HB3 -0.00 -0.02 0.04 -0.04 1.99 1.97 1o8rA28 GLU 68 HG2 -0.01 0.01 0.00 -0.04 2.34 2.30 1o8rA28 GLU 68 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.31 1o8rA28 ILE 69 H -0.01 0.65 -0.03 -0.55 8.25 8.31 1o8rA28 ILE 69 HA -0.01 0.01 0.37 -0.75 4.18 3.80 1o8rA28 ILE 69 HB -0.04 0.05 0.09 -0.04 1.89 1.95 1o8rA28 ILE 69 HG12 0.00 0.00 -0.03 -0.04 1.49 1.42 1o8rA28 ILE 69 HG13 -0.01 0.09 -0.07 -0.04 1.21 1.19 1o8rA28 ILE 69 HG23 -0.07 -0.01 -0.08 -0.04 0.93 0.73 1o8rA28 ILE 69 HD13 -0.01 -0.03 -0.14 -0.04 0.88 0.66 1o8rA28 LEU 70 H -0.03 0.73 -0.09 -0.55 8.37 8.43 1o8rA28 LEU 70 HA -0.03 -0.00 0.31 -0.75 4.35 3.88 1o8rA28 LEU 70 HB2 -0.03 0.02 0.08 -0.04 1.64 1.67 1o8rA28 LEU 70 HB3 -0.03 0.08 0.12 -0.04 1.64 1.78 1o8rA28 LEU 70 HG -0.02 -0.18 0.03 -0.04 1.64 1.43 1o8rA28 LEU 70 HD13 -0.02 0.07 -0.55 -0.04 0.93 0.39 1o8rA28 LEU 70 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.84 1o8rA28 GLN 71 H -0.02 0.36 -0.29 -0.55 8.47 7.98 1o8rA28 GLN 71 HA -0.02 -0.11 0.35 -0.75 4.36 3.83 1o8rA28 GLN 71 HB2 -0.01 0.20 0.18 -0.04 2.15 2.47 1o8rA28 GLN 71 HB3 -0.01 -0.04 0.06 -0.04 2.02 1.98 1o8rA28 GLN 71 HG2 -0.02 -0.37 0.12 -0.04 2.40 2.09 1o8rA28 GLN 71 HG3 -0.02 0.35 0.19 -0.04 2.39 2.88 1o8rA28 GLN 71 HE21 -0.01 -0.10 0.04 -0.04 6.97 6.85 1o8rA28 GLN 71 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.65 1o8rA28 ARG 72 H -0.01 0.45 -0.18 -0.55 8.46 8.16 1o8rA28 ARG 72 HA -0.01 -0.05 0.37 -0.75 4.34 3.90 1o8rA28 ARG 72 HB2 -0.01 0.20 0.19 -0.04 1.90 2.24 1o8rA28 ARG 72 HB3 0.00 -0.07 0.03 -0.04 1.80 1.72 1o8rA28 ARG 72 HG2 -0.01 -0.07 0.06 -0.04 1.67 1.61 1o8rA28 ARG 72 HG3 -0.01 0.29 0.15 -0.04 1.67 2.07 1o8rA28 ARG 72 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 1o8rA28 ARG 72 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.14 1o8rA28 LEU 73 H -0.02 0.55 -0.14 -0.55 8.37 8.22 1o8rA28 LEU 73 HA 0.01 -0.05 0.34 -0.75 4.35 3.89 1o8rA28 LEU 73 HB2 -0.02 0.18 0.16 -0.04 1.64 1.93 1o8rA28 LEU 73 HB3 -0.01 -0.07 0.01 -0.04 1.64 1.52 1o8rA28 LEU 73 HG -0.04 0.36 0.06 -0.04 1.64 1.98 1o8rA28 LEU 73 HD13 -0.15 -0.04 -0.08 -0.04 0.93 0.62 1o8rA28 LEU 73 HD23 -0.01 -0.03 -0.04 -0.04 0.89 0.77 1o8rA28 GLU 74 H -0.01 0.59 -0.16 -0.55 8.60 8.48 1o8rA28 GLU 74 HA 0.00 0.01 0.19 -0.75 4.29 3.75 1o8rA28 GLU 74 HB2 -0.01 0.06 0.02 -0.04 2.09 2.12 1o8rA28 GLU 74 HB3 -0.01 0.04 -0.41 -0.04 1.99 1.57 1o8rA28 GLU 74 HG2 0.00 -0.01 -0.08 -0.04 2.34 2.21 1o8rA28 GLU 74 HG3 -0.01 0.31 -0.08 -0.04 2.34 2.52 1o8rA28 GLU 75 H -0.01 0.50 -0.19 -0.55 8.60 8.35 1o8rA28 GLU 75 HA -0.02 0.07 0.44 -0.75 4.29 4.03 1o8rA28 GLU 75 HB2 -0.02 -0.02 0.14 -0.04 2.09 2.14 1o8rA28 GLU 75 HB3 -0.02 0.05 0.24 -0.04 1.99 2.22 1o8rA28 GLU 75 HG2 -0.03 -0.01 -0.13 -0.04 2.34 2.12 1o8rA28 GLU 75 HG3 -0.03 0.01 0.07 -0.04 2.34 2.35 1o8rA28 ILE 76 H -0.01 0.52 0.06 -0.55 8.25 8.27 1o8rA28 ILE 76 HA -0.01 -0.03 0.51 -0.75 4.18 3.90 1o8rA28 ILE 76 HB 0.01 0.11 0.13 -0.04 1.89 2.10 1o8rA28 ILE 76 HG12 -0.02 -0.16 0.07 -0.04 1.49 1.34 1o8rA28 ILE 76 HG13 -0.01 0.14 0.13 -0.04 1.21 1.43 1o8rA28 ILE 76 HG23 0.02 -0.04 -0.03 -0.04 0.93 0.84 1o8rA28 ILE 76 HD13 0.02 -0.02 -0.07 -0.04 0.88 0.76 1o8rA28 ALA 77 H 0.01 0.67 -0.21 -0.55 8.40 8.32 1o8rA28 ALA 77 HA 0.03 -0.10 0.37 -0.75 4.34 3.89 1o8rA28 ALA 77 HB3 0.02 -0.02 -0.01 -0.04 1.41 1.36 1o8rA28 GLU 78 H -0.00 0.38 -0.44 -0.55 8.60 7.99 1o8rA28 GLU 78 HA -0.01 -0.07 0.40 -0.75 4.29 3.86 1o8rA28 GLU 78 HB2 -0.03 0.24 0.20 -0.04 2.09 2.46 1o8rA28 GLU 78 HB3 -0.02 0.04 0.22 -0.04 1.99 2.19 1o8rA28 GLU 78 HG2 -0.03 -0.14 -0.05 -0.04 2.34 2.07 1o8rA28 GLU 78 HG3 -0.06 0.35 0.15 -0.04 2.34 2.73 1o8rA28 ASP 79 H -0.00 0.35 -0.14 -0.55 8.40 8.06 1o8rA28 ASP 79 HA 0.01 0.11 0.62 -0.75 4.63 4.61 1o8rA28 ASP 79 HB2 -0.01 -0.07 -0.17 -0.04 2.71 2.42 1o8rA28 ASP 79 HB3 -0.00 -0.08 -0.09 -0.04 2.70 2.49 1o8rA28 PRO 80 HA 0.01 0.02 0.43 -0.51 4.44 4.39 1o8rA28 PRO 80 HB2 0.01 0.03 0.28 -0.04 2.28 2.56 1o8rA28 PRO 80 HB3 0.02 0.02 0.17 -0.04 2.02 2.19 1o8rA28 PRO 80 HG2 0.01 0.01 0.12 -0.04 2.03 2.13 1o8rA28 PRO 80 HG3 0.02 0.02 0.11 -0.04 2.03 2.13 1o8rA28 PRO 80 HD2 0.01 0.09 0.19 -0.04 3.68 3.93 1o8rA28 PRO 80 HD3 0.02 0.25 0.18 -0.04 3.65 4.05 1o8rA28 GLY 81 H -0.00 0.59 0.49 -0.55 8.43 8.96 1o8rA28 GLY 81 HA2 -0.03 -0.05 0.44 -0.51 4.01 3.86 1o8rA28 GLY 81 HA3 -0.01 0.13 0.31 -0.51 4.01 3.93 1o8rA28 THR 82 H -0.05 0.17 0.13 -0.55 8.28 7.99 1o8rA28 THR 82 HA 0.05 0.19 0.46 -0.75 4.39 4.35 1o8rA28 THR 82 HB 0.26 -0.02 -0.05 -0.04 4.32 4.46 1o8rA28 THR 82 HG23 -0.02 0.05 -0.01 -0.04 1.22 1.20 1o8rA28 CYS 83 H 0.02 0.07 -0.27 -0.55 8.50 7.77 1o8rA28 CYS 83 HA 0.07 -0.01 0.33 -0.75 4.58 4.22 1o8rA28 CYS 83 HB2 0.03 -0.06 -0.00 -0.04 2.97 2.90 1o8rA28 CYS 83 HB3 0.03 0.07 -0.06 -0.04 2.97 2.97 1o8rA28 GLU 84 H 0.03 0.08 -0.45 -0.55 8.60 7.71 1o8rA28 GLU 84 HA 0.03 0.14 0.34 -0.75 4.29 4.04 1o8rA28 GLU 84 HB2 0.02 -0.13 0.11 -0.04 2.09 2.05 1o8rA28 GLU 84 HB3 0.02 0.27 -0.01 -0.04 1.99 2.23 1o8rA28 GLU 84 HG2 0.02 0.00 0.05 -0.04 2.34 2.37 1o8rA28 GLU 84 HG3 0.02 0.01 -0.06 -0.04 2.34 2.26 1o8rA28 ILE 85 H 0.04 0.12 -0.60 -0.55 8.25 7.26 1o8rA28 ILE 85 HA 0.02 0.19 0.74 -0.75 4.18 4.37 1o8rA28 ILE 85 HB 0.03 -0.02 0.15 -0.04 1.89 2.01 1o8rA28 ILE 85 HG12 0.05 0.09 0.15 -0.04 1.49 1.74 1o8rA28 ILE 85 HG13 0.06 -0.10 -0.06 -0.04 1.21 1.06 1o8rA28 ILE 85 HG23 0.02 0.03 -0.10 -0.04 0.93 0.84 1o8rA28 ILE 85 HD13 0.04 0.02 0.02 -0.04 0.88 0.91 1o8rA28 CYS 86 H 0.04 0.47 -0.39 -0.55 8.50 8.07 1o8rA28 CYS 86 HA 0.04 0.13 0.40 -0.75 4.58 4.39 1o8rA28 CYS 86 HB2 0.02 -0.02 -0.36 -0.04 2.97 2.57 1o8rA28 CYS 86 HB3 0.02 0.14 0.10 -0.04 2.97 3.19 1o8rA28 ALA 87 H 0.07 0.28 -0.53 -0.55 8.40 7.68 1o8rA28 ALA 87 HA 0.04 0.08 0.37 -0.75 4.34 4.07 1o8rA28 ALA 87 HB3 0.15 -0.02 0.08 -0.04 1.41 1.57 1o8rA28 TYR 88 H 0.18 0.14 -0.50 -0.55 8.29 7.55 1o8rA28 TYR 88 HA 0.01 0.25 0.81 -0.75 4.56 4.87 1o8rA28 TYR 88 HB2 0.01 -0.11 -0.17 -0.04 3.06 2.75 1o8rA28 TYR 88 HB3 0.01 -0.13 -0.04 -0.04 2.98 2.78 1o8rA28 TYR 88 HD2 0.01 -0.07 -0.21 -0.04 7.15 6.83 1o8rA28 TYR 88 HE2 0.01 0.01 -0.01 -0.04 6.85 6.81 1o8rA28 ALA 89 H 0.07 0.17 0.08 -0.55 8.40 8.17 1o8rA28 ALA 89 HA 0.04 0.17 0.32 -0.75 4.34 4.12 1o8rA28 ALA 89 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 1o8rA28 ALA 90 H 0.17 -0.11 -0.92 -0.55 8.40 6.99 1o8rA28 ALA 90 HA 0.08 0.10 0.33 -0.75 4.34 4.10 1o8rA28 ALA 90 HB3 0.07 -0.03 -0.05 -0.04 1.41 1.37 1o8rA28 CYS 91 H 0.08 0.18 -0.20 -0.55 8.50 8.01 1o8rA28 CYS 91 HA 0.05 0.35 0.74 -0.75 4.58 4.97 1o8rA28 CYS 91 HB2 0.05 -0.25 0.26 -0.04 2.97 2.99 1o8rA28 CYS 91 HB3 0.04 0.04 -0.02 -0.04 2.97 2.99 1o8rA28 THR 92 H 0.03 0.35 0.21 -0.55 8.28 8.32 1o8rA28 THR 92 HA 0.01 0.14 0.74 -0.75 4.39 4.53 1o8rA28 THR 92 HB -0.00 -0.08 0.12 -0.04 4.32 4.31 1o8rA28 THR 92 HG23 0.02 0.02 -0.07 -0.04 1.22 1.16 1o8rA28 GLY 93 H -0.01 0.13 0.14 -0.55 8.43 8.15 1o8rA28 GLY 93 HA2 -0.01 0.10 0.58 -0.51 4.01 4.17 1o8rA28 GLY 93 HA3 -0.01 0.00 0.32 -0.51 4.01 3.81 1o8rA28 CYS 94 H 0.00 -0.05 -0.30 -0.55 8.50 7.61 1o8rA28 CYS 94 HA 0.01 0.15 0.05 -0.75 4.58 4.03 1o8rA28 CYS 94 HB2 0.00 0.00 0.06 -0.04 2.97 2.99 1o8rA28 CYS 94 HB3 0.00 -0.04 0.02 -0.04 2.97 2.91